PubChemLite - Schembl11063130 (C21H23N7O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N)OCC(=O)O

InChI

InChI=1S/C21H23N7O8/c22-11(5-9-1-3-10(4-2-9)35-6-12(29)30)19(32)27-13-15(31)20(36-16(13)21(33)34)28-8-26-14-17(23)24-7-25-18(14)28/h1-4,7-8,11,13,15-16,20,31H,5-6,22H2,(H,27,32)(H,29,30)(H,33,34)(H2,23,24,25)/t11-,13-,15+,16-,20+/m0/s1

InChIKey

PGJBVJXEGQFRCH-FYYCUXBCSA-N

Compound name

(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	502.16808	206.8
[M+Na]+	524.15002	209.7
[M-H]-	500.15352	210.8
[M+NH4]+	519.19462	207.2
[M+K]+	540.12396	209.3
[M+H-H2O]+	484.15806	197.6
[M+HCOO]-	546.15900	219.1
[M+CH3COO]-	560.17465	244.1
[M+Na-2H]-	522.13547	223.3
[M]+	501.16025	207.5
[M]-	501.16135	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.16808

206.8

[M+Na]+

524.15002

209.7

[M-H]-

500.15352

210.8

[M+NH4]+

519.19462

207.2

[M+K]+

540.12396

209.3

[M+H-H2O]+

484.15806

197.6

[M+HCOO]-

546.15900

219.1

[M+CH3COO]-

560.17465

244.1

[M+Na-2H]-

522.13547

223.3

[M]+

501.16025

207.5

[M]-

501.16135

207.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl11063130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe